(4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone

C21H23ClN4O3 — CID 2948703

IUPAC(4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1
InChIInChI=1S/C21H23ClN4O3/c22-17-5-3-16(4-6-17)21(27)25-13-11-23(12-14-25)18-7-8-19(26(28)29)20(15-18)24-9-1-2-10-24/h3-8,15H,1-2,9-14H2
InChIKeyOEWLJAONFRRPIS-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.81
Rot. Bonds4

About (4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone

(4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone (PubChem CID 2948703) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
PubChem CID2948703
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name(4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1
InChIInChI=1S/C21H23ClN4O3/c22-17-5-3-16(4-6-17)21(27)25-13-11-23(12-14-25)18-7-8-19(26(28)29)20(15-18)24-9-1-2-10-24/h3-8,15H,1-2,9-14H2
InChIKeyOEWLJAONFRRPIS-UHFFFAOYSA-N
XLogP3.81
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone (CID 2948703) is (4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
The InChIKey is OEWLJAONFRRPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c22-17-5-3-16(4-6-17)21(27)25-13-11-23(12-14-25)18-7-8-19(26(28)29)20(15-18)24-9-1-2-10-24/h3-8,15H,1-2,9-14H2.
What are the key properties of (4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone has a molecular weight of 414.89 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2948703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).